# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g150306b
_audit_block_doi                 10.5517/cc14mcqv
_database_code_depnum_ccdc_archive 'CCDC 1061307'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5DT03094C 2015
_audit_update_record             
;
2015-09-12 deposited with the CCDC.
2015-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H56 N4 O14 Zn2'
_chemical_formula_weight         1283.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8430(6)
_cell_length_b                   14.7287(5)
_cell_length_c                   15.9263(4)
_cell_angle_alpha                90.590(2)
_cell_angle_beta                 103.901(3)
_cell_angle_gamma                90.697(3)
_cell_volume                     2923.91(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11017
_cell_measurement_theta_min      3.5450
_cell_measurement_theta_max      73.4110

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7170
_exptl_absorpt_correction_T_max  0.7377
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21799
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         65.00
_reflns_number_total             9914
_reflns_number_gt                8425
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
The Maximum / Minimum Residual Density .... 4.13 is due to the anamalous 
scattering of the Zn metal.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1312P)²+6.4523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9914
_refine_ls_number_parameters     805
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2397
_refine_ls_wR_factor_gt          0.2321
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6797(6) 0.2174(4) 0.0930(5) 0.0656(17) Uani 1 1 d . . .
H1 H 0.7324 0.1893 0.0713 0.079 Uiso 1 1 calc R . .
C2 C 0.6669(8) 0.3072(5) 0.0811(6) 0.081(2) Uani 1 1 d . A .
H2 H 0.7087 0.3387 0.0505 0.098 Uiso 1 1 calc R . .
C3 C 0.5925(7) 0.3524(4) 0.1138(5) 0.077(2) Uani 1 1 d . . .
C4 C 0.5304(6) 0.3003(5) 0.1567(5) 0.071(2) Uani 1 1 d . A .
H4 H 0.4776 0.3272 0.1791 0.085 Uiso 1 1 calc R . .
C5 C 0.5484(5) 0.2087(4) 0.1651(4) 0.0510(13) Uani 1 1 d . . .
H5 H 0.5073 0.1745 0.1943 0.061 Uiso 1 1 calc R A .
C6 C 0.5940(7) 0.4526(6) 0.1015(6) 0.0511(18) Uani 0.66 1 d PD A 1
H6 H 0.6360 0.4766 0.0668 0.061 Uiso 0.66 1 calc PR A 1
C7 C 0.5393(7) 0.5069(6) 0.1374(6) 0.0500(18) Uani 0.66 1 d PD A 1
H7 H 0.4942 0.4822 0.1692 0.060 Uiso 0.66 1 calc PR A 1
C18 C 1.3847(7) 0.9457(6) 0.3912(6) 0.0503(18) Uani 0.66 1 d PD B 1
H18 H 1.3220 0.9717 0.3989 0.060 Uiso 0.66 1 calc PR B 1
C19 C 1.4632(8) 0.9979(6) 0.3814(6) 0.0511(18) Uani 0.66 1 d PD B 1
H19 H 1.5270 0.9722 0.3759 0.061 Uiso 0.66 1 calc PR B 1
C7' C 0.5896(14) 0.5159(10) 0.1112(12) 0.0500(18) Uani 0.34 1 d PD A 2
H7' H 0.6475 0.5099 0.0861 0.060 Uiso 0.34 1 calc PRD A 2
C6' C 0.5401(15) 0.4493(12) 0.1329(12) 0.0511(18) Uani 0.34 1 d PD A 2
H6' H 0.4812 0.4543 0.1569 0.061 Uiso 0.34 1 calc PR A 2
C19' C 1.3934(15) 1.0057(12) 0.3816(12) 0.0511(18) Uani 0.34 1 d PD B 2
H19' H 1.3206 0.9993 0.3792 0.061 Uiso 0.34 1 calc PR B 2
C18' C 1.4581(15) 0.9390(12) 0.3874(12) 0.0503(18) Uani 0.34 1 d PD B 2
H18' H 1.5309 0.9441 0.3897 0.060 Uiso 0.34 1 calc PR B 2
C8 C 0.5448(6) 0.6081(4) 0.1303(5) 0.0649(18) Uani 1 1 d . . .
C9 C 0.4805(8) 0.6517(5) 0.1709(6) 0.083(2) Uani 1 1 d . A .
H9 H 0.4379 0.6182 0.1994 0.100 Uiso 1 1 calc R . .
C10 C 0.4753(7) 0.7442(5) 0.1717(6) 0.077(2) Uani 1 1 d . . .
H10 H 0.4301 0.7710 0.2021 0.093 Uiso 1 1 calc R A .
C11 C 0.5912(9) 0.7547(6) 0.0895(8) 0.098(3) Uani 1 1 d . . .
H11 H 0.6292 0.7897 0.0584 0.118 Uiso 1 1 calc R A .
C12 C 0.6022(8) 0.6622(6) 0.0878(7) 0.096(3) Uani 1 1 d . A .
H12 H 0.6485 0.6363 0.0579 0.115 Uiso 1 1 calc RD . .
C13 C 1.2896(6) 0.7120(4) 0.3809(5) 0.0635(17) Uani 1 1 d . . .
H13 H 1.2220 0.6863 0.3763 0.076 Uiso 1 1 calc R . .
C14 C 1.2989(8) 0.8032(5) 0.3853(6) 0.085(3) Uani 1 1 d . B .
H14 H 1.2387 0.8378 0.3849 0.102 Uiso 1 1 calc R . .
C15 C 1.3936(9) 0.8448(4) 0.3902(5) 0.081(3) Uani 1 1 d . . .
C16 C 1.4818(7) 0.7888(5) 0.3969(6) 0.080(2) Uani 1 1 d . B .
H16 H 1.5499 0.8141 0.4031 0.096 Uiso 1 1 calc R . .
C17 C 1.4677(5) 0.6956(4) 0.3943(5) 0.0639(17) Uani 1 1 d . . .
H17 H 1.5275 0.6589 0.4009 0.077 Uiso 1 1 calc R B .
C20 C 1.4518(7) 1.0993(4) 0.3790(4) 0.0653(18) Uani 1 1 d . . .
C21 C 1.3609(7) 1.1540(5) 0.3645(5) 0.079(2) Uani 1 1 d . B .
H21 H 1.2930 1.1275 0.3561 0.095 Uiso 1 1 calc R . .
C22 C 1.3721(6) 1.2467(5) 0.3628(5) 0.0684(18) Uani 1 1 d . . .
H22 H 1.3107 1.2816 0.3528 0.082 Uiso 1 1 calc R B .
C23 C 1.5523(6) 1.2368(4) 0.3894(5) 0.0603(15) Uani 1 1 d . . .
H23 H 1.6193 1.2652 0.3993 0.072 Uiso 1 1 calc R B .
C24 C 1.5485(7) 1.1439(5) 0.3909(5) 0.0695(19) Uani 1 1 d . B .
H24 H 1.6115 1.1111 0.4000 0.083 Uiso 1 1 calc R . .
C25 C 1.2685(4) 0.4540(3) 0.4755(3) 0.0406(11) Uani 1 1 d . . .
C26 C 1.2014(4) 0.4045(3) 0.5247(3) 0.0396(10) Uani 1 1 d . . .
C27 C 1.0955(5) 0.3811(5) 0.4865(4) 0.0602(16) Uani 1 1 d . . .
H27 H 1.0650 0.3986 0.4301 0.072 Uiso 1 1 calc R . .
C28 C 1.0355(5) 0.3322(5) 0.5314(4) 0.0638(18) Uani 1 1 d . . .
H28 H 0.9647 0.3166 0.5050 0.077 Uiso 1 1 calc R . .
C29 C 1.0794(4) 0.3059(4) 0.6152(3) 0.0438(11) Uani 1 1 d . . .
C30 C 1.1853(4) 0.3289(4) 0.6543(3) 0.0437(11) Uani 1 1 d . . .
H30 H 1.2157 0.3110 0.7106 0.052 Uiso 1 1 calc R . .
C31 C 1.2448(4) 0.3784(4) 0.6093(3) 0.0430(11) Uani 1 1 d . . .
H31 H 1.3152 0.3946 0.6360 0.052 Uiso 1 1 calc R . .
C32 C 1.0535(5) 0.2331(4) 0.7437(3) 0.0454(12) Uani 1 1 d . . .
H32A H 1.0757 0.2880 0.7779 0.055 Uiso 1 1 calc R . .
H32B H 1.1147 0.1933 0.7512 0.055 Uiso 1 1 calc R . .
C33 C 0.9632(4) 0.1865(4) 0.7720(3) 0.0404(11) Uani 1 1 d . . .
C34 C 0.8976(5) 0.2389(4) 0.8087(4) 0.0514(13) Uani 1 1 d . . .
H34 H 0.9106 0.3011 0.8153 0.062 Uiso 1 1 calc R . .
C35 C 0.8129(5) 0.2007(4) 0.8361(4) 0.0594(15) Uani 1 1 d . . .
H35 H 0.7698 0.2366 0.8617 0.071 Uiso 1 1 calc R . .
C36 C 0.7929(5) 0.1088(4) 0.8250(4) 0.0571(15) Uani 1 1 d . . .
H36 H 0.7351 0.0827 0.8421 0.069 Uiso 1 1 calc R . .
C37 C 0.8586(5) 0.0550(4) 0.7884(4) 0.0482(12) Uani 1 1 d . . .
H37 H 0.8458 -0.0074 0.7827 0.058 Uiso 1 1 calc R . .
C38 C 0.9438(4) 0.0933(3) 0.7600(3) 0.0390(11) Uani 1 1 d . . .
C39 C 1.0165(4) 0.0325(4) 0.7240(3) 0.0467(12) Uani 1 1 d . . .
H39A H 1.0496 0.0676 0.6859 0.056 Uiso 1 1 calc R . .
H39B H 1.0732 0.0114 0.7713 0.056 Uiso 1 1 calc R . .
C40 C 0.9090(4) -0.0336(3) 0.5924(3) 0.0399(11) Uani 1 1 d . . .
C41 C 0.8976(4) 0.0489(3) 0.5492(3) 0.0411(11) Uani 1 1 d . . .
H41 H 0.9266 0.1020 0.5780 0.049 Uiso 1 1 calc R . .
C42 C 0.8428(4) 0.0508(4) 0.4636(3) 0.0422(11) Uani 1 1 d . . .
H42 H 0.8360 0.1059 0.4349 0.051 Uiso 1 1 calc R . .
C43 C 0.7975(4) -0.0267(4) 0.4190(3) 0.0392(11) Uani 1 1 d . . .
C44 C 0.8106(5) -0.1086(4) 0.4624(4) 0.0463(12) Uani 1 1 d . . .
H44 H 0.7822 -0.1618 0.4333 0.056 Uiso 1 1 calc R . .
C45 C 0.8651(5) -0.1119(4) 0.5479(4) 0.0476(12) Uani 1 1 d . . .
H45 H 0.8727 -0.1672 0.5763 0.057 Uiso 1 1 calc R . .
C46 C 0.7400(4) -0.0250(4) 0.3246(4) 0.0445(12) Uani 1 1 d . . .
C47 C 1.2612(4) 0.4743(4) 0.1820(4) 0.0430(12) Uani 1 1 d . . .
C48 C 1.2069(4) 0.4743(3) 0.0876(3) 0.0380(10) Uani 1 1 d . . .
C49 C 1.1639(4) 0.5524(3) 0.0456(3) 0.0424(11) Uani 1 1 d . . .
H49 H 1.1715 0.6070 0.0764 0.051 Uiso 1 1 calc R . .
C50 C 1.1101(4) 0.5512(3) -0.0407(3) 0.0429(11) Uani 1 1 d . . .
H50 H 1.0830 0.6046 -0.0676 0.051 Uiso 1 1 calc R . .
C51 C 1.0968(4) 0.4702(3) -0.0866(3) 0.0384(10) Uani 1 1 d . . .
C52 C 1.1389(5) 0.3911(4) -0.0452(3) 0.0460(12) Uani 1 1 d . . .
H52 H 1.1303 0.3362 -0.0757 0.055 Uiso 1 1 calc R . .
C53 C 1.1929(5) 0.3938(4) 0.0405(4) 0.0461(12) Uani 1 1 d . . .
H53 H 1.2206 0.3405 0.0673 0.055 Uiso 1 1 calc R . .
C54 C 0.9884(4) 0.5354(4) -0.2160(3) 0.0451(12) Uani 1 1 d . . .
H54A H 0.9537 0.5679 -0.1772 0.054 Uiso 1 1 calc R . .
H54B H 0.9328 0.5131 -0.2647 0.054 Uiso 1 1 calc R . .
C55 C 1.0612(4) 0.6008(3) -0.2488(3) 0.0385(10) Uani 1 1 d . . .
C56 C 1.1481(5) 0.5669(4) -0.2754(4) 0.0479(12) Uani 1 1 d . . .
H56 H 1.1633 0.5054 -0.2699 0.058 Uiso 1 1 calc R . .
C57 C 1.2134(5) 0.6249(4) -0.3106(4) 0.0556(14) Uani 1 1 d . . .
H57 H 1.2700 0.6015 -0.3306 0.067 Uiso 1 1 calc R . .
C58 C 1.1937(5) 0.7158(4) -0.3155(4) 0.0554(14) Uani 1 1 d . . .
H58 H 1.2387 0.7547 -0.3366 0.066 Uiso 1 1 calc R . .
C59 C 1.1076(5) 0.7498(4) -0.2892(4) 0.0498(13) Uani 1 1 d . . .
H59 H 1.0938 0.8116 -0.2941 0.060 Uiso 1 1 calc R . .
C60 C 1.0403(4) 0.6931(3) -0.2550(3) 0.0373(10) Uani 1 1 d . . .
C61 C 0.9480(4) 0.7352(4) -0.2276(3) 0.0443(11) Uani 1 1 d . . .
H61A H 0.9209 0.7858 -0.2645 0.053 Uiso 1 1 calc R . .
H61B H 0.8904 0.6909 -0.2319 0.053 Uiso 1 1 calc R . .
C62 C 0.9192(4) 0.8151(4) -0.1046(3) 0.0448(12) Uani 1 1 d . . .
C63 C 0.8101(4) 0.8236(4) -0.1400(3) 0.0438(11) Uani 1 1 d . . .
H63 H 0.7782 0.7959 -0.1927 0.053 Uiso 1 1 calc R . .
C64 C 0.7491(4) 0.8737(4) -0.0962(3) 0.0443(11) Uani 1 1 d . . .
H64 H 0.6759 0.8790 -0.1203 0.053 Uiso 1 1 calc R . .
C65 C 0.7938(4) 0.9161(3) -0.0175(3) 0.0392(10) Uani 1 1 d . . .
C66 C 0.9027(5) 0.9068(5) 0.0165(4) 0.0632(18) Uani 1 1 d . . .
H66 H 0.9342 0.9334 0.0700 0.076 Uiso 1 1 calc R . .
C67 C 0.9654(5) 0.8590(6) -0.0271(4) 0.070(2) Uani 1 1 d . . .
H67 H 1.0391 0.8562 -0.0043 0.084 Uiso 1 1 calc R . .
C68 C 0.7249(4) 0.9667(4) 0.0301(3) 0.0415(11) Uani 1 1 d . . .
N1 N 0.6223(4) 0.1667(3) 0.1333(3) 0.0459(10) Uani 1 1 d . A .
N2 N 0.5298(5) 0.7970(3) 0.1326(4) 0.0626(14) Uani 1 1 d . A .
N3 N 1.3705(4) 0.6565(3) 0.3826(3) 0.0431(10) Uani 1 1 d . B .
N4 N 1.4665(4) 1.2887(3) 0.3747(3) 0.0505(11) Uani 1 1 d . B .
O1 O 1.3624(3) 0.4769(4) 0.5096(3) 0.0645(12) Uani 1 1 d . . .
O2 O 1.2281(3) 0.4683(3) 0.3960(2) 0.0543(10) Uani 1 1 d . B .
O3 O 1.0146(3) 0.2551(3) 0.6537(2) 0.0539(10) Uani 1 1 d . . .
O4 O 0.9613(3) -0.0446(3) 0.6771(2) 0.0487(9) Uani 1 1 d . . .
O5 O 0.7292(3) 0.0528(3) 0.2906(2) 0.0522(9) Uani 1 1 d . A .
O6 O 0.7086(4) -0.0957(3) 0.2857(3) 0.0667(12) Uani 1 1 d . . .
O7 O 1.2940(4) 0.4024(3) 0.2178(3) 0.0587(10) Uani 1 1 d . . .
O8 O 1.2700(3) 0.5498(3) 0.2224(2) 0.0493(9) Uani 1 1 d . B .
O9 O 1.0440(3) 0.4592(2) -0.1712(2) 0.0470(9) Uani 1 1 d . . .
O10 O 0.9862(3) 0.7656(3) -0.1404(3) 0.0588(11) Uani 1 1 d . . .
O11 O 0.7676(3) 0.9900(3) 0.1077(2) 0.0556(10) Uani 1 1 d . . .
O12 O 0.6304(4) 0.9810(4) -0.0039(3) 0.0688(13) Uani 1 1 d . . .
O13 O 1.4832(3) 0.4708(2) 0.3559(2) 0.0430(8) Uani 1 1 d . B .
H13B H 1.4754 0.4302 0.3165 0.052 Uiso 1 1 d R . .
H13C H 1.4973 0.4429 0.4037 0.052 Uiso 1 1 d R . .
O14 O 0.5152(3) -0.0206(2) 0.1497(2) 0.0463(8) Uani 1 1 d . A .
H14B H 0.5209 -0.0619 0.1873 0.056 Uiso 1 1 d R . .
H14C H 0.5024 -0.0476 0.1007 0.056 Uiso 1 1 d R . .
Zn1 Zn 0.66041(5) 0.03429(4) 0.16655(4) 0.0395(2) Uani 1 1 d . . .
Zn2 Zn 1.33827(5) 0.52301(4) 0.34488(4) 0.0375(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.319(8) . ?
C1 C2 1.344(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(12) . ?
C3 C6 1.491(11) . ?
C3 C6' 1.64(2) . ?
C4 C5 1.375(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.333(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.287(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.498(11) . ?
C7 H7 0.9300 . ?
C18 C19 1.299(12) . ?
C18 C15 1.492(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.503(11) . ?
C19 H19 0.9300 . ?
C7' C6' 1.258(16) . ?
C7' C8 1.537(18) . ?
C7' H7' 0.9300 . ?
C6' H6' 0.9300 . ?
C19' C18' 1.285(17) . ?
C19' C20 1.57(2) . ?
C19' H19' 0.9300 . ?
C18' C15 1.61(2) . ?
C18' H18' 0.9300 . ?
C8 C9 1.332(12) . ?
C8 C12 1.368(12) . ?
C9 C10 1.364(11) . ?
C9 H9 0.9300 . ?
C10 N2 1.300(10) . ?
C10 H10 0.9300 . ?
C11 N2 1.321(12) . ?
C11 C12 1.373(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N3 1.326(8) . ?
C13 C14 1.347(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.340(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(13) . ?
C16 C17 1.382(10) . ?
C16 H16 0.9300 . ?
C17 N3 1.339(8) . ?
C17 H17 0.9300 . ?
C20 C24 1.369(11) . ?
C20 C21 1.400(12) . ?
C21 C22 1.372(10) . ?
C21 H21 0.9300 . ?
C22 N4 1.326(9) . ?
C22 H22 0.9300 . ?
C23 N4 1.324(8) . ?
C23 C24 1.370(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O1 1.239(7) . ?
C25 O2 1.268(7) . ?
C25 C26 1.486(7) . ?
C26 C27 1.388(8) . ?
C26 C31 1.389(7) . ?
C27 C28 1.373(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(8) . ?
C28 H28 0.9300 . ?
C29 O3 1.367(7) . ?
C29 C30 1.389(8) . ?
C30 C31 1.374(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O3 1.442(6) . ?
C32 C33 1.503(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.375(8) . ?
C33 C38 1.395(8) . ?
C34 C35 1.382(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.395(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.506(7) . ?
C39 O4 1.436(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O4 1.367(6) . ?
C40 C45 1.388(8) . ?
C40 C41 1.393(7) . ?
C41 C42 1.376(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.388(8) . ?
C43 C46 1.508(7) . ?
C44 C45 1.376(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 O6 1.220(7) . ?
C46 O5 1.267(7) . ?
C47 O7 1.238(7) . ?
C47 O8 1.268(7) . ?
C47 C48 1.497(7) . ?
C48 C53 1.384(8) . ?
C48 C49 1.389(8) . ?
C49 C50 1.381(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.382(7) . ?
C50 H50 0.9300 . ?
C51 O9 1.362(6) . ?
C51 C52 1.394(8) . ?
C52 C53 1.374(8) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 O9 1.439(7) . ?
C54 C55 1.516(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.383(8) . ?
C55 C60 1.389(7) . ?
C56 C57 1.403(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.365(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.371(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.399(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.497(7) . ?
C61 O10 1.424(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 O10 1.356(7) . ?
C62 C67 1.385(9) . ?
C62 C63 1.386(8) . ?
C63 C64 1.381(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.386(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.382(8) . ?
C65 C68 1.496(7) . ?
C66 C67 1.379(9) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 O12 1.226(7) . ?
C68 O11 1.269(7) . ?
N1 Zn1 2.060(4) . ?
N3 Zn2 2.057(4) . ?
O2 Zn2 1.963(4) . ?
O5 Zn1 1.975(4) . ?
O8 Zn2 1.983(4) . ?
O11 Zn1 1.956(4) 1_565 ?
O13 Zn2 1.992(4) . ?
O13 H13B 0.8500 . ?
O13 H13C 0.8499 . ?
O14 Zn1 1.981(4) . ?
O14 H14B 0.8499 . ?
O14 H14C 0.8500 . ?
Zn1 O11 1.956(4) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.1(7) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 120.3(8) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.8(6) . . ?
C2 C3 C6 113.9(8) . . ?
C4 C3 C6 129.3(9) . . ?
C2 C3 C6' 148.6(9) . . ?
C4 C3 C6' 94.5(9) . . ?
C6 C3 C6' 34.8(7) . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.8(6) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C3 122.3(9) . . ?
C7 C6 H6 118.8 . . ?
C3 C6 H6 118.8 . . ?
C6 C7 C8 123.2(8) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C19 C18 C15 121.1(9) . . ?
C19 C18 H18 119.4 . . ?
C15 C18 H18 119.4 . . ?
C18 C19 C20 120.7(8) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C6' C7' C8 113.3(17) . . ?
C6' C7' H7' 123.3 . . ?
C8 C7' H7' 123.3 . . ?
C7' C6' C3 111.7(16) . . ?
C7' C6' H6' 124.1 . . ?
C3 C6' H6' 124.2 . . ?
C18' C19' C20 111.9(17) . . ?
C18' C19' H19' 124.0 . . ?
C20 C19' H19' 124.0 . . ?
C19' C18' C15 109.6(16) . . ?
C19' C18' H18' 125.2 . . ?
C15 C18' H18' 125.2 . . ?
C9 C8 C12 115.5(6) . . ?
C9 C8 C7 113.6(7) . . ?
C12 C8 C7 130.9(8) . . ?
C9 C8 C7' 146.2(9) . . ?
C12 C8 C7' 98.3(9) . . ?
C7 C8 C7' 32.8(6) . . ?
C8 C9 C10 121.7(7) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
N2 C10 C9 124.0(8) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N2 C11 C12 123.9(8) . . ?
N2 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C8 C12 C11 119.8(8) . . ?
C8 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N3 C13 C14 124.4(8) . . ?
N3 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C15 C14 C13 120.9(8) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 116.4(6) . . ?
C14 C15 C18 112.0(8) . . ?
C16 C15 C18 131.5(9) . . ?
C14 C15 C18' 147.5(9) . . ?
C16 C15 C18' 96.0(9) . . ?
C18 C15 C18' 35.9(7) . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N3 C17 C16 121.9(7) . . ?
N3 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C24 C20 C21 116.2(6) . . ?
C24 C20 C19 112.5(7) . . ?
C21 C20 C19 131.3(7) . . ?
C24 C20 C19' 146.0(9) . . ?
C21 C20 C19' 97.6(9) . . ?
C19 C20 C19' 34.2(7) . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
N4 C22 C21 123.1(7) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N4 C23 C24 124.1(7) . . ?
N4 C23 H23 118.0 . . ?
C24 C23 H23 118.0 . . ?
C20 C24 C23 120.0(7) . . ?
C20 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
O1 C25 O2 120.8(5) . . ?
O1 C25 C26 121.4(5) . . ?
O2 C25 C26 117.8(5) . . ?
C27 C26 C31 118.6(5) . . ?
C27 C26 C25 120.9(5) . . ?
C31 C26 C25 120.4(5) . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
O3 C29 C28 116.3(5) . . ?
O3 C29 C30 124.0(5) . . ?
C28 C29 C30 119.7(5) . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C26 121.1(5) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
O3 C32 C33 107.3(4) . . ?
O3 C32 H32A 110.3 . . ?
C33 C32 H32A 110.3 . . ?
O3 C32 H32B 110.3 . . ?
C33 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
C34 C33 C38 120.2(5) . . ?
C34 C33 C32 118.0(5) . . ?
C38 C33 C32 121.8(5) . . ?
C33 C34 C35 121.1(5) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.7(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 118.4(5) . . ?
C37 C38 C39 119.4(5) . . ?
C33 C38 C39 122.1(5) . . ?
O4 C39 C38 113.1(5) . . ?
O4 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
O4 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
O4 C40 C45 115.8(5) . . ?
O4 C40 C41 125.0(5) . . ?
C45 C40 C41 119.2(5) . . ?
C42 C41 C40 119.3(5) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 122.0(5) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C44 118.2(5) . . ?
C42 C43 C46 121.9(5) . . ?
C44 C43 C46 119.8(5) . . ?
C45 C44 C43 120.7(5) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C40 120.7(5) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
O6 C46 O5 124.2(5) . . ?
O6 C46 C43 120.1(5) . . ?
O5 C46 C43 115.7(5) . . ?
O7 C47 O8 122.7(5) . . ?
O7 C47 C48 120.0(5) . . ?
O8 C47 C48 117.3(5) . . ?
C53 C48 C49 117.7(5) . . ?
C53 C48 C47 120.0(5) . . ?
C49 C48 C47 122.2(5) . . ?
C50 C49 C48 121.9(5) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C49 C50 C51 119.5(5) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
O9 C51 C50 125.5(5) . . ?
O9 C51 C52 115.2(4) . . ?
C50 C51 C52 119.3(5) . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C48 121.2(5) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
O9 C54 C55 113.4(4) . . ?
O9 C54 H54A 108.9 . . ?
C55 C54 H54A 108.9 . . ?
O9 C54 H54B 108.9 . . ?
C55 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C56 C55 C60 119.7(5) . . ?
C56 C55 C54 118.9(5) . . ?
C60 C55 C54 121.4(5) . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 119.9(5) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0(5) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 121.2(5) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C55 C60 C59 118.9(5) . . ?
C55 C60 C61 123.0(5) . . ?
C59 C60 C61 118.1(5) . . ?
O10 C61 C60 107.4(4) . . ?
O10 C61 H61A 110.2 . . ?
C60 C61 H61A 110.2 . . ?
O10 C61 H61B 110.2 . . ?
C60 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
O10 C62 C67 116.1(5) . . ?
O10 C62 C63 124.7(5) . . ?
C67 C62 C63 119.2(5) . . ?
C64 C63 C62 119.5(5) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 121.9(5) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C66 C65 C64 117.7(5) . . ?
C66 C65 C68 121.6(5) . . ?
C64 C65 C68 120.6(5) . . ?
C67 C66 C65 121.3(5) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C62 120.3(6) . . ?
C66 C67 H67 119.9 . . ?
C62 C67 H67 119.9 . . ?
O12 C68 O11 122.1(5) . . ?
O12 C68 C65 120.9(5) . . ?
O11 C68 C65 116.9(5) . . ?
C1 N1 C5 117.0(5) . . ?
C1 N1 Zn1 122.4(4) . . ?
C5 N1 Zn1 119.7(4) . . ?
C10 N2 C11 115.0(6) . . ?
C13 N3 C17 116.2(5) . . ?
C13 N3 Zn2 119.2(4) . . ?
C17 N3 Zn2 123.5(4) . . ?
C23 N4 C22 116.8(5) . . ?
C25 O2 Zn2 109.0(3) . . ?
C29 O3 C32 118.2(4) . . ?
C40 O4 C39 118.2(4) . . ?
C46 O5 Zn1 107.0(3) . . ?
C47 O8 Zn2 106.1(3) . . ?
C51 O9 C54 118.6(4) . . ?
C62 O10 C61 117.9(4) . . ?
C68 O11 Zn1 111.4(3) . 1_565 ?
Zn2 O13 H13B 105.7 . . ?
Zn2 O13 H13C 105.7 . . ?
H13B O13 H13C 106.2 . . ?
Zn1 O14 H14B 105.8 . . ?
Zn1 O14 H14C 105.8 . . ?
H14B O14 H14C 106.3 . . ?
O11 Zn1 O5 108.86(17) 1_545 . ?
O11 Zn1 O14 123.36(17) 1_545 . ?
O5 Zn1 O14 111.36(17) . . ?
O11 Zn1 N1 110.4(2) 1_545 . ?
O5 Zn1 N1 99.31(18) . . ?
O14 Zn1 N1 100.57(17) . . ?
O2 Zn2 O8 107.62(16) . . ?
O2 Zn2 O13 123.58(17) . . ?
O8 Zn2 O13 110.81(16) . . ?
O2 Zn2 N3 112.28(19) . . ?
O8 Zn2 N3 95.40(17) . . ?
O13 Zn2 N3 103.54(16) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.537
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.125
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1061308'
_audit_update_record             
;
2015-04-23 deposited with the CCDC.
2015-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H56 Cd2 N4 O14'
_chemical_formula_weight         1377.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9180(5)
_cell_length_b                   14.8371(6)
_cell_length_c                   15.9001(5)
_cell_angle_alpha                91.322(3)
_cell_angle_beta                 104.162(3)
_cell_angle_gamma                90.048(3)
_cell_volume                     2954.03(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5473
_cell_measurement_theta_min      3.0900
_cell_measurement_theta_max      22.2320

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27123
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10418
_reflns_number_gt                8073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0288P)²+0.3162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    Constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10418
_refine_ls_number_parameters     807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.836363(18) 0.519062(14) 0.355619(12) 0.03311(7) Uani 1 1 d . . .
Cd2 Cd 0.158301(19) 1.036880(15) 0.153931(13) 0.03861(7) Uani 1 1 d . . .
N1 N 0.0090(3) 1.81027(19) 0.13495(19) 0.0579(8) Uani 1 1 d . A .
N2 N 0.1184(2) 1.18442(17) 0.12387(15) 0.0420(6) Uani 1 1 d . A .
N3 N 0.8756(2) 0.66597(16) 0.39470(14) 0.0383(6) Uani 1 1 d . B .
N4 N 0.9779(3) 1.29089(17) 0.36824(17) 0.0495(7) Uani 1 1 d . B .
O1 O 0.2373(2) 1.08300(15) 0.29439(13) 0.0560(6) Uani 1 1 d . . .
O2 O 0.2108(2) 0.93774(15) 0.27193(13) 0.0563(6) Uani 1 1 d . . .
O3 O 0.44400(18) 0.93974(13) 0.67268(12) 0.0467(6) Uani 1 1 d . . .
O4 O -0.01352(17) 0.99541(14) 0.13850(13) 0.0459(5) Uani 1 1 d . . .
H4B H -0.0131 0.9659 0.1838 0.055 Uiso 1 1 d R . .
H4C H -0.0258 0.9569 0.0968 0.055 Uiso 1 1 d R . .
O5 O 0.15080(18) 0.96140(15) 0.01473(13) 0.0474(6) Uani 1 1 d . . .
O6 O 0.30217(19) 1.00545(19) 0.09891(14) 0.0691(8) Uani 1 1 d . . .
O7 O 0.48908(18) 0.75139(16) -0.15025(13) 0.0568(6) Uani 1 1 d . . .
O8 O 0.55891(17) 0.44230(13) -0.17265(11) 0.0429(5) Uani 1 1 d . . .
O9 O 0.75006(18) 0.57388(14) 0.21999(12) 0.0472(6) Uani 1 1 d . . .
O10 O 0.79905(19) 0.43237(15) 0.22534(12) 0.0504(6) Uani 1 1 d . . .
O11 O 1.00678(16) 0.47429(13) 0.36535(12) 0.0424(5) Uani 1 1 d . . .
H11B H 1.0116 0.4178 0.3731 0.051 Uiso 1 1 d R . .
H11C H 1.0486 0.5009 0.4084 0.051 Uiso 1 1 d R . .
O12 O 0.69299(19) 0.46620(19) 0.39784(14) 0.0697(8) Uani 1 1 d . . .
O13 O 0.84137(17) 0.45758(14) 0.49709(12) 0.0437(5) Uani 1 1 d . . .
O14 O 0.50960(18) 0.24743(15) 0.66396(12) 0.0524(6) Uani 1 1 d . . .
C1 C -0.0371(3) 1.7573(3) 0.1802(2) 0.0657(11) Uani 1 1 d . . .
H1 H -0.0808 1.7837 0.2124 0.079 Uiso 1 1 calc R . .
C2 C -0.0250(4) 1.6660(3) 0.1827(2) 0.0702(12) Uani 1 1 d . A .
H2 H -0.0602 1.6325 0.2161 0.084 Uiso 1 1 calc R . .
C3 C 0.0374(3) 1.6234(2) 0.1377(2) 0.0591(10) Uani 1 1 d . . .
C4 C 0.0864(3) 1.6772(3) 0.0899(3) 0.0771(12) Uani 1 1 d . A .
H4 H 0.1306 1.6519 0.0576 0.093 Uiso 1 1 calc R . .
C5 C 0.0695(4) 1.7693(3) 0.0900(3) 0.0784(13) Uani 1 1 d . . .
H5 H 0.1027 1.8044 0.0564 0.094 Uiso 1 1 calc R A .
C6 C 0.0384(5) 1.5237(4) 0.1452(3) 0.0524(13) Uani 0.724(6) 1 d P A 1
H6 H -0.0013 1.4983 0.1802 0.063 Uiso 0.724(6) 1 calc PR A 1
C7 C 0.0921(4) 1.4695(4) 0.1054(3) 0.0520(13) Uani 0.724(6) 1 d P A 1
H7 H 0.1312 1.4944 0.0696 0.062 Uiso 0.724(6) 1 calc PR A 1
C7' C 0.0434(13) 1.4677(10) 0.1397(9) 0.0520(13) Uani 0.276(6) 1 d P A 2
H7' H -0.0113 1.4722 0.1683 0.062 Uiso 0.276(6) 1 calc PR A 2
C6' C 0.0865(13) 1.5327(10) 0.1163(9) 0.0524(13) Uani 0.276(6) 1 d P A 2
H6' H 0.1421 1.5283 0.0888 0.063 Uiso 0.276(6) 1 calc PR A 2
C8 C 0.0931(4) 1.3709(2) 0.1150(2) 0.0660(11) Uani 1 1 d . . .
C9 C 0.0309(3) 1.3175(3) 0.1548(2) 0.0629(11) Uani 1 1 d . A .
H9 H -0.0206 1.3437 0.1792 0.075 Uiso 1 1 calc R . .
C10 C 0.0463(3) 1.2258(2) 0.15780(19) 0.0479(8) Uani 1 1 d . . .
H10 H 0.0043 1.1912 0.1847 0.057 Uiso 1 1 calc R A .
C11 C 0.1770(3) 1.2365(3) 0.0859(2) 0.0646(11) Uani 1 1 d . . .
H11 H 0.2282 1.2091 0.0619 0.077 Uiso 1 1 calc R A .
C12 C 0.1662(4) 1.3274(3) 0.0803(3) 0.0751(12) Uani 1 1 d . A .
H12 H 0.2090 1.3601 0.0525 0.090 Uiso 1 1 calc R . .
C13 C 0.4063(3) 1.2232(2) 0.81558(19) 0.0450(8) Uani 1 1 d . . .
H13 H 0.4229 1.2843 0.8224 0.054 Uiso 1 1 calc R . .
C14 C 0.3216(3) 1.1905(2) 0.8445(2) 0.0519(9) Uani 1 1 d . . .
H14 H 0.2812 1.2292 0.8702 0.062 Uiso 1 1 calc R . .
C15 C 0.2973(3) 1.0994(2) 0.8347(2) 0.0502(9) Uani 1 1 d . . .
H15 H 0.2405 1.0765 0.8541 0.060 Uiso 1 1 calc R . .
C16 C 0.3573(3) 1.0431(2) 0.79645(18) 0.0418(8) Uani 1 1 d . . .
H16 H 0.3408 0.9819 0.7907 0.050 Uiso 1 1 calc R . .
C17 C 0.4423(2) 1.07489(19) 0.76590(16) 0.0339(7) Uani 1 1 d . . .
C18 C 0.4675(2) 1.1667(2) 0.77659(16) 0.0354(7) Uani 1 1 d . . .
C19 C 0.5080(3) 1.0080(2) 0.72800(19) 0.0454(8) Uani 1 1 d . . .
H19A H 0.5492 1.0403 0.6948 0.054 Uiso 1 1 calc R . .
H19B H 0.5579 0.9789 0.7750 0.054 Uiso 1 1 calc R . .
C20 C 0.3975(2) 0.9610(2) 0.58839(17) 0.0371(7) Uani 1 1 d . . .
C21 C 0.3957(3) 1.0465(2) 0.55511(18) 0.0407(8) Uani 1 1 d . . .
H21 H 0.4281 1.0947 0.5902 0.049 Uiso 1 1 calc R . .
C22 C 0.3451(3) 1.0594(2) 0.46896(18) 0.0411(8) Uani 1 1 d . . .
H22 H 0.3433 1.1171 0.4469 0.049 Uiso 1 1 calc R . .
C23 C 0.2974(2) 0.98926(19) 0.41479(17) 0.0347(7) Uani 1 1 d . . .
C24 C 0.3009(2) 0.9040(2) 0.44939(18) 0.0404(8) Uani 1 1 d . . .
H24 H 0.2688 0.8558 0.4141 0.049 Uiso 1 1 calc R . .
C25 C 0.3506(3) 0.8892(2) 0.53434(19) 0.0448(8) Uani 1 1 d . . .
H25 H 0.3531 0.8313 0.5559 0.054 Uiso 1 1 calc R . .
C26 C 0.2445(2) 1.0041(2) 0.32135(18) 0.0388(7) Uani 1 1 d . . .
C27 C 0.2511(3) 0.9616(2) 0.03383(18) 0.0385(8) Uani 1 1 d . . .
C28 C 0.3110(3) 0.9074(2) -0.01861(17) 0.0354(7) Uani 1 1 d . . .
C29 C 0.4208(3) 0.9064(2) 0.00437(19) 0.0523(9) Uani 1 1 d . . .
H29 H 0.4572 0.9413 0.0518 0.063 Uiso 1 1 calc R . .
C30 C 0.4779(3) 0.8551(3) -0.04114(19) 0.0570(10) Uani 1 1 d . . .
H30 H 0.5521 0.8556 -0.0246 0.068 Uiso 1 1 calc R . .
C31 C 0.4246(3) 0.8027(2) -0.11182(18) 0.0401(8) Uani 1 1 d . . .
C32 C 0.3150(3) 0.8037(2) -0.13675(18) 0.0405(8) Uani 1 1 d . . .
H32 H 0.2788 0.7695 -0.1847 0.049 Uiso 1 1 calc R . .
C33 C 0.2589(2) 0.8561(2) -0.09017(18) 0.0391(7) Uani 1 1 d . . .
H33 H 0.1847 0.8567 -0.1073 0.047 Uiso 1 1 calc R . .
C34 C 0.4442(3) 0.7102(2) -0.23358(18) 0.0425(8) Uani 1 1 d . . .
H34A H 0.4082 0.7547 -0.2742 0.051 Uiso 1 1 calc R . .
H34B H 0.3933 0.6635 -0.2293 0.051 Uiso 1 1 calc R . .
C35 C 0.5375(2) 0.67063(19) -0.26249(17) 0.0351(7) Uani 1 1 d . . .
C36 C 0.6013(3) 0.7295(2) -0.2945(2) 0.0493(9) Uani 1 1 d . . .
H36 H 0.5842 0.7904 -0.2984 0.059 Uiso 1 1 calc R . .
C37 C 0.6892(3) 0.6995(2) -0.3203(2) 0.0555(9) Uani 1 1 d . . .
H37 H 0.7317 0.7399 -0.3411 0.067 Uiso 1 1 calc R . .
C38 C 0.7145(3) 0.6089(2) -0.3154(2) 0.0552(9) Uani 1 1 d . . .
H38 H 0.7735 0.5879 -0.3335 0.066 Uiso 1 1 calc R . .
C39 C 0.6521(3) 0.5503(2) -0.28361(19) 0.0451(8) Uani 1 1 d . . .
H39 H 0.6696 0.4894 -0.2804 0.054 Uiso 1 1 calc R . .
C40 C 0.5634(2) 0.57952(19) -0.25610(16) 0.0326(7) Uani 1 1 d . . .
C41 C 0.4963(3) 0.5104(2) -0.22460(18) 0.0424(8) Uani 1 1 d . . .
H41A H 0.4533 0.5410 -0.1907 0.051 Uiso 1 1 calc R . .
H41B H 0.4481 0.4815 -0.2744 0.051 Uiso 1 1 calc R . .
C42 C 0.6062(2) 0.46292(19) -0.08748(17) 0.0347(7) Uani 1 1 d . . .
C43 C 0.6024(3) 0.54615(19) -0.04704(17) 0.0376(7) Uani 1 1 d . . .
H43 H 0.5673 0.5942 -0.0782 0.045 Uiso 1 1 calc R . .
C44 C 0.6514(3) 0.5568(2) 0.04013(18) 0.0391(8) Uani 1 1 d . . .
H44 H 0.6479 0.6125 0.0673 0.047 Uiso 1 1 calc R . .
C45 C 0.7053(2) 0.48743(19) 0.08821(16) 0.0335(7) Uani 1 1 d . . .
C46 C 0.7091(3) 0.4047(2) 0.04651(18) 0.0418(8) Uani 1 1 d . . .
H46 H 0.7456 0.3570 0.0773 0.050 Uiso 1 1 calc R . .
C47 C 0.6594(3) 0.3925(2) -0.04027(18) 0.0422(8) Uani 1 1 d . . .
H47 H 0.6616 0.3365 -0.0672 0.051 Uiso 1 1 calc R . .
C48 C 0.7549(2) 0.4991(2) 0.18316(18) 0.0362(7) Uani 1 1 d . . .
C49 C 0.8793(3) 1.2585(2) 0.3528(2) 0.0594(10) Uani 1 1 d . . .
H49 H 0.8232 1.2992 0.3402 0.071 Uiso 1 1 calc R . .
C50 C 0.8546(4) 1.1689(3) 0.3541(2) 0.0661(11) Uani 1 1 d . B .
H50 H 0.7836 1.1506 0.3427 0.079 Uiso 1 1 calc R . .
C51 C 0.9332(4) 1.1067(2) 0.3721(2) 0.0588(11) Uani 1 1 d . . .
C52 C 1.0373(4) 1.1383(2) 0.3879(2) 0.0646(11) Uani 1 1 d . B .
H52 H 1.0943 1.0984 0.3995 0.078 Uiso 1 1 calc R . .
C53 C 1.0555(3) 1.2306(2) 0.3862(2) 0.0576(10) Uani 1 1 d . . .
H53 H 1.1258 1.2512 0.3982 0.069 Uiso 1 1 calc R B .
C54 C 0.8962(5) 1.0117(3) 0.3748(3) 0.0465(12) Uani 0.763(6) 1 d P B 1
H54 H 0.8235 1.0010 0.3667 0.056 Uiso 0.763(6) 1 calc PR B 1
C55 C 0.9606(4) 0.9429(3) 0.3879(3) 0.0477(12) Uani 0.763(6) 1 d P B 1
H55 H 1.0333 0.9531 0.3950 0.057 Uiso 0.763(6) 1 calc PR B 1
C54' C 0.9678(15) 1.0040(12) 0.3792(10) 0.0465(12) Uani 0.237(6) 1 d P B 2
H54' H 1.0349 0.9827 0.3773 0.056 Uiso 0.237(6) 1 calc PR B 2
C55' C 0.8910(16) 0.9555(12) 0.3879(10) 0.0477(12) Uani 0.237(6) 1 d P B 2
H55' H 0.8248 0.9776 0.3913 0.057 Uiso 0.237(6) 1 calc PR B 2
C56 C 0.9229(4) 0.8496(2) 0.3921(2) 0.0590(11) Uani 1 1 d . . .
C57 C 0.8181(4) 0.8180(2) 0.3752(2) 0.0608(11) Uani 1 1 d . B .
H57 H 0.7616 0.8584 0.3633 0.073 Uiso 1 1 calc R . .
C58 C 0.7982(3) 0.7267(2) 0.3759(2) 0.0492(8) Uani 1 1 d . . .
H58 H 0.7276 0.7067 0.3626 0.059 Uiso 1 1 calc R B .
C59 C 0.9754(3) 0.6978(2) 0.41414(19) 0.0460(8) Uani 1 1 d . . .
H59 H 1.0308 0.6568 0.4297 0.055 Uiso 1 1 calc R B .
C60 C 1.0012(3) 0.7863(2) 0.4127(2) 0.0592(10) Uani 1 1 d . B .
H60 H 1.0726 0.8040 0.4258 0.071 Uiso 1 1 calc R . .
C61 C 0.7425(3) 0.4434(2) 0.47158(18) 0.0370(7) Uani 1 1 d . . .
C62 C 0.6836(2) 0.39482(19) 0.52673(17) 0.0353(7) Uani 1 1 d . . .
C63 C 0.5740(3) 0.3823(2) 0.49899(19) 0.0559(10) Uani 1 1 d . . .
H63 H 0.5373 0.4071 0.4471 0.067 Uiso 1 1 calc R . .
C64 C 0.5185(3) 0.3342(3) 0.5464(2) 0.0615(11) Uani 1 1 d . . .
H64 H 0.4450 0.3267 0.5267 0.074 Uiso 1 1 calc R . .
C65 C 0.5724(3) 0.2967(2) 0.62398(17) 0.0394(8) Uani 1 1 d . . .
C66 C 0.6809(3) 0.30961(19) 0.65403(18) 0.0371(7) Uani 1 1 d . . .
H66 H 0.7172 0.2857 0.7065 0.044 Uiso 1 1 calc R . .
C67 C 0.7354(2) 0.35880(19) 0.60493(17) 0.0354(7) Uani 1 1 d . . .
H67 H 0.8087 0.3676 0.6253 0.042 Uiso 1 1 calc R . .
C68 C 0.5576(3) 0.2094(2) 0.74655(17) 0.0425(8) Uani 1 1 d . . .
H68A H 0.5924 0.2560 0.7876 0.051 Uiso 1 1 calc R . .
H68B H 0.6102 0.1646 0.7407 0.051 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O12 2.264(2) . ?
Cd1 O11 2.270(2) . ?
Cd1 N3 2.275(2) . ?
Cd1 O9 2.3368(19) . ?
Cd1 O10 2.359(2) . ?
Cd1 O13 2.4330(18) . ?
Cd1 C48 2.695(3) . ?
Cd1 C61 2.705(3) . ?
Cd2 O4 2.256(2) . ?
Cd2 O6 2.284(2) . ?
Cd2 N2 2.284(2) . ?
Cd2 O1 2.305(2) . ?
Cd2 O2 2.377(2) . ?
Cd2 O5 2.4379(19) . ?
Cd2 C26 2.678(3) . ?
Cd2 C27 2.712(3) . ?
N1 C1 1.313(4) . ?
N1 C5 1.321(5) . ?
N2 C10 1.330(4) . ?
N2 C11 1.334(4) . ?
N3 C58 1.330(4) . ?
N3 C59 1.334(4) . ?
N4 C49 1.324(4) . ?
N4 C53 1.327(4) . ?
O1 C26 1.252(4) . ?
O2 C26 1.254(3) . ?
O3 C20 1.372(3) . ?
O3 C19 1.443(4) . ?
O5 C27 1.256(4) . ?
O6 C27 1.250(4) . ?
O7 C31 1.369(3) . ?
O7 C34 1.432(3) . ?
O8 C42 1.370(3) . ?
O8 C41 1.439(3) . ?
O9 C48 1.252(3) . ?
O10 C48 1.265(4) . ?
O12 C61 1.245(3) . ?
O13 C61 1.258(3) . ?
O14 C65 1.367(3) . ?
O14 C68 1.436(3) . ?
C1 C2 1.365(5) . ?
C2 C3 1.350(5) . ?
C3 C4 1.370(5) . ?
C3 C6 1.487(6) . ?
C3 C6' 1.554(16) . ?
C4 C5 1.384(5) . ?
C6 C7 1.312(9) . ?
C7 C8 1.475(6) . ?
C7' C6' 1.22(2) . ?
C7' C8 1.651(16) . ?
C8 C12 1.361(5) . ?
C8 C9 1.394(5) . ?
C9 C10 1.375(5) . ?
C11 C12 1.359(5) . ?
C13 C14 1.378(4) . ?
C13 C18 1.388(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.371(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.397(4) . ?
C17 C19 1.514(4) . ?
C18 C68 1.507(4) 1_565 ?
C20 C21 1.384(4) . ?
C20 C25 1.394(4) . ?
C21 C22 1.384(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.388(4) . ?
C23 C26 1.497(4) . ?
C24 C25 1.369(4) . ?
C27 C28 1.493(4) . ?
C28 C29 1.376(4) . ?
C28 C33 1.383(4) . ?
C29 C30 1.372(4) . ?
C30 C31 1.387(4) . ?
C31 C32 1.374(4) . ?
C32 C33 1.383(4) . ?
C34 C35 1.506(4) . ?
C35 C36 1.388(4) . ?
C35 C40 1.393(4) . ?
C36 C37 1.370(4) . ?
C37 C38 1.383(5) . ?
C38 C39 1.371(4) . ?
C39 C40 1.389(4) . ?
C40 C41 1.513(4) . ?
C42 C47 1.383(4) . ?
C42 C43 1.386(4) . ?
C43 C44 1.381(4) . ?
C44 C45 1.381(4) . ?
C45 C46 1.389(4) . ?
C45 C48 1.494(4) . ?
C46 C47 1.380(4) . ?
C49 C50 1.369(5) . ?
C50 C51 1.355(5) . ?
C51 C52 1.386(5) . ?
C51 C54 1.493(6) . ?
C51 C54' 1.587(17) . ?
C52 C53 1.392(5) . ?
C54 C55 1.305(9) . ?
C55 C56 1.476(6) . ?
C54' C55' 1.26(3) . ?
C55' C56 1.624(18) . ?
C56 C60 1.366(5) . ?
C56 C57 1.393(5) . ?
C57 C58 1.380(4) . ?
C59 C60 1.357(4) . ?
C61 C62 1.490(4) . ?
C62 C67 1.380(4) . ?
C62 C63 1.387(4) . ?
C63 C64 1.372(4) . ?
C64 C65 1.388(4) . ?
C65 C66 1.377(4) . ?
C66 C67 1.391(4) . ?
C68 C18 1.507(4) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Cd1 O11 136.54(8) . . ?
O12 Cd1 N3 113.47(10) . . ?
O11 Cd1 N3 96.59(8) . . ?
O12 Cd1 O9 99.42(8) . . ?
O11 Cd1 O9 114.06(7) . . ?
N3 Cd1 O9 85.65(8) . . ?
O12 Cd1 O10 93.95(9) . . ?
O11 Cd1 O10 83.76(7) . . ?
N3 Cd1 O10 136.32(8) . . ?
O9 Cd1 O10 55.62(7) . . ?
O12 Cd1 O13 54.90(7) . . ?
O11 Cd1 O13 90.81(7) . . ?
N3 Cd1 O13 99.84(8) . . ?
O9 Cd1 O13 153.89(8) . . ?
O10 Cd1 O13 123.84(7) . . ?
O12 Cd1 C48 97.28(8) . . ?
O11 Cd1 C48 100.07(8) . . ?
N3 Cd1 C48 111.43(9) . . ?
O9 Cd1 C48 27.65(8) . . ?
O10 Cd1 C48 27.97(8) . . ?
O13 Cd1 C48 145.21(8) . . ?
O12 Cd1 C61 27.20(8) . . ?
O11 Cd1 C61 114.56(9) . . ?
N3 Cd1 C61 109.30(8) . . ?
O9 Cd1 C61 126.55(9) . . ?
O10 Cd1 C61 110.05(8) . . ?
O13 Cd1 C61 27.70(7) . . ?
C48 Cd1 C61 121.81(9) . . ?
O4 Cd2 O6 140.97(8) . . ?
O4 Cd2 N2 94.09(8) . . ?
O6 Cd2 N2 105.77(10) . . ?
O4 Cd2 O1 111.71(8) . . ?
O6 Cd2 O1 102.47(8) . . ?
N2 Cd2 O1 87.84(8) . . ?
O4 Cd2 O2 89.85(8) . . ?
O6 Cd2 O2 94.33(9) . . ?
N2 Cd2 O2 141.75(8) . . ?
O1 Cd2 O2 55.74(7) . . ?
O4 Cd2 O5 87.92(7) . . ?
O6 Cd2 O5 54.67(8) . . ?
N2 Cd2 O5 106.00(8) . . ?
O1 Cd2 O5 155.43(8) . . ?
O2 Cd2 O5 112.16(8) . . ?
O4 Cd2 C26 102.21(8) . . ?
O6 Cd2 C26 99.27(9) . . ?
N2 Cd2 C26 115.03(9) . . ?
O1 Cd2 C26 27.83(8) . . ?
O2 Cd2 C26 27.91(8) . . ?
O5 Cd2 C26 136.60(9) . . ?
O4 Cd2 C27 114.17(9) . . ?
O6 Cd2 C27 27.30(9) . . ?
N2 Cd2 C27 110.49(8) . . ?
O1 Cd2 C27 128.57(10) . . ?
O2 Cd2 C27 102.32(8) . . ?
O5 Cd2 C27 27.58(8) . . ?
C26 Cd2 C27 118.07(9) . . ?
C1 N1 C5 115.5(3) . . ?
C10 N2 C11 116.6(3) . . ?
C10 N2 Cd2 119.7(2) . . ?
C11 N2 Cd2 122.6(2) . . ?
C58 N3 C59 116.4(3) . . ?
C58 N3 Cd1 118.9(2) . . ?
C59 N3 Cd1 122.2(2) . . ?
C49 N4 C53 116.0(3) . . ?
C26 O1 Cd2 92.93(18) . . ?
C26 O2 Cd2 89.52(18) . . ?
C20 O3 C19 118.0(2) . . ?
C27 O5 Cd2 88.43(17) . . ?
C27 O6 Cd2 95.8(2) . . ?
C31 O7 C34 118.8(2) . . ?
C42 O8 C41 118.4(2) . . ?
C48 O9 Cd1 92.32(18) . . ?
C48 O10 Cd1 90.97(17) . . ?
C61 O12 Cd1 96.56(19) . . ?
C61 O13 Cd1 88.29(16) . . ?
C65 O14 C68 118.6(2) . . ?
N1 C1 C2 124.0(3) . . ?
C3 C2 C1 121.1(3) . . ?
C2 C3 C4 116.1(3) . . ?
C2 C3 C6 114.0(4) . . ?
C4 C3 C6 129.8(4) . . ?
C2 C3 C6' 146.9(6) . . ?
C4 C3 C6' 97.0(6) . . ?
C6 C3 C6' 33.2(5) . . ?
C3 C4 C5 119.5(4) . . ?
N1 C5 C4 123.9(4) . . ?
C7 C6 C3 123.9(5) . . ?
C6 C7 C8 122.7(5) . . ?
C6' C7' C8 112.5(15) . . ?
C7' C6' C3 112.2(15) . . ?
C12 C8 C9 116.7(3) . . ?
C12 C8 C7 114.1(4) . . ?
C9 C8 C7 129.2(4) . . ?
C12 C8 C7' 147.9(7) . . ?
C9 C8 C7' 95.2(6) . . ?
C7 C8 C7' 34.0(5) . . ?
C10 C9 C8 119.6(3) . . ?
N2 C10 C9 122.9(3) . . ?
N2 C11 C12 123.7(4) . . ?
C11 C12 C8 120.4(4) . . ?
C14 C13 C18 121.4(3) . . ?
C13 C14 C15 119.3(3) . . ?
C16 C15 C14 119.8(3) . . ?
C15 C16 C17 121.9(3) . . ?
C16 C17 C18 118.3(3) . . ?
C16 C17 C19 118.8(3) . . ?
C18 C17 C19 122.8(3) . . ?
C13 C18 C17 119.4(3) . . ?
C13 C18 C68 117.1(3) . 1_565 ?
C17 C18 C68 123.5(3) . 1_565 ?
O3 C19 C17 113.2(3) . . ?
O3 C20 C21 124.7(3) . . ?
O3 C20 C25 115.7(3) . . ?
C21 C20 C25 119.6(3) . . ?
C22 C21 C20 119.2(3) . . ?
C23 C22 C21 121.9(3) . . ?
C22 C23 C24 117.9(3) . . ?
C22 C23 C26 121.3(3) . . ?
C24 C23 C26 120.8(3) . . ?
C25 C24 C23 121.5(3) . . ?
C24 C25 C20 119.9(3) . . ?
O1 C26 O2 121.8(3) . . ?
O1 C26 C23 118.5(3) . . ?
O2 C26 C23 119.6(3) . . ?
O1 C26 Cd2 59.25(15) . . ?
O2 C26 Cd2 62.57(16) . . ?
C23 C26 Cd2 176.9(2) . . ?
O6 C27 O5 120.2(3) . . ?
O6 C27 C28 119.0(3) . . ?
O5 C27 C28 120.8(3) . . ?
O6 C27 Cd2 56.91(15) . . ?
O5 C27 Cd2 63.98(15) . . ?
C28 C27 Cd2 168.7(2) . . ?
C29 C28 C33 118.2(3) . . ?
C29 C28 C27 120.2(3) . . ?
C33 C28 C27 121.6(3) . . ?
C30 C29 C28 121.4(3) . . ?
C29 C30 C31 119.9(3) . . ?
O7 C31 C32 125.3(3) . . ?
O7 C31 C30 115.0(3) . . ?
C32 C31 C30 119.7(3) . . ?
C31 C32 C33 119.6(3) . . ?
C28 C33 C32 121.3(3) . . ?
O7 C34 C35 105.4(2) . . ?
C36 C35 C40 119.5(3) . . ?
C36 C35 C34 117.3(3) . . ?
C40 C35 C34 123.2(3) . . ?
C37 C36 C35 121.2(3) . . ?
C36 C37 C38 119.6(3) . . ?
C39 C38 C37 119.6(3) . . ?
C38 C39 C40 121.6(3) . . ?
C39 C40 C35 118.5(3) . . ?
C39 C40 C41 118.6(3) . . ?
C35 C40 C41 122.9(3) . . ?
O8 C41 C40 113.1(2) . . ?
O8 C42 C47 115.1(3) . . ?
O8 C42 C43 125.2(3) . . ?
C47 C42 C43 119.6(3) . . ?
C44 C43 C42 119.1(3) . . ?
C43 C44 C45 122.1(3) . . ?
C44 C45 C46 118.1(3) . . ?
C44 C45 C48 121.5(3) . . ?
C46 C45 C48 120.4(3) . . ?
C47 C46 C45 120.6(3) . . ?
C46 C47 C42 120.5(3) . . ?
O9 C48 O10 121.1(3) . . ?
O9 C48 C45 119.7(3) . . ?
O10 C48 C45 119.3(3) . . ?
O9 C48 Cd1 60.02(14) . . ?
O10 C48 Cd1 61.05(14) . . ?
C45 C48 Cd1 177.7(2) . . ?
N4 C49 C50 124.2(4) . . ?
C51 C50 C49 120.3(4) . . ?
C50 C51 C52 117.0(3) . . ?
C50 C51 C54 115.2(4) . . ?
C52 C51 C54 127.8(4) . . ?
C50 C51 C54' 149.2(8) . . ?
C52 C51 C54' 93.7(8) . . ?
C54 C51 C54' 34.5(6) . . ?
C51 C52 C53 119.0(4) . . ?
N4 C53 C52 123.4(4) . . ?
C55 C54 C51 123.4(5) . . ?
C54 C55 C56 122.7(5) . . ?
C55' C54' C51 110.1(17) . . ?
C54' C55' C56 111.2(17) . . ?
C60 C56 C57 116.4(3) . . ?
C60 C56 C55 115.4(4) . . ?
C57 C56 C55 128.2(4) . . ?
C60 C56 C55' 147.9(8) . . ?
C57 C56 C55' 95.1(8) . . ?
C55 C56 C55' 34.0(6) . . ?
C58 C57 C56 119.9(3) . . ?
N3 C58 C57 122.8(3) . . ?
N3 C59 C60 124.1(3) . . ?
C59 C60 C56 120.3(4) . . ?
O12 C61 O13 120.2(3) . . ?
O12 C61 C62 118.8(3) . . ?
O13 C61 C62 120.9(3) . . ?
O12 C61 Cd1 56.24(14) . . ?
O13 C61 Cd1 64.01(14) . . ?
C62 C61 Cd1 173.2(2) . . ?
C67 C62 C63 117.9(3) . . ?
C67 C62 C61 121.9(3) . . ?
C63 C62 C61 120.2(3) . . ?
C64 C63 C62 121.5(3) . . ?
C63 C64 C65 119.8(3) . . ?
O14 C65 C66 125.4(3) . . ?
O14 C65 C64 114.6(3) . . ?
C66 C65 C64 120.0(3) . . ?
C65 C66 C67 119.2(3) . . ?
C62 C67 C66 121.6(3) . . ?
O14 C68 C18 105.8(2) . 1_545 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.058
